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Results tagged with integrals
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user 6599
For 1- and 2-electron integrals in electronic structure calculations, before Hartree-Fock or some other type of self-consistent-field calculation, or the integral transformation which is done after HF or SCF.
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PySCF: How to do CCSD calculations from an FCIDUMP file in HDF5 format?
As you noticed, ao2mo.kernel
does not give "an FCIDUMP file in HDF5 format", but only provides 2-electron integrals in MO basis. Similarly ao2mo.load only loads 2-e integrals. … You will need more information, such as 1-e integrals, to re-create a mf object. …
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